PfizerFragmenter
- pydantic model openff.qcsubmit.workflow_components.PfizerFragmenter[source]
The openff.fragmenter implementation of the Pfizer fragmenation method as described here (doi: 10.1021/acs.jcim.9b00373)
Show JSON schema
{ "title": "PfizerFragmenter", "description": "The openff.fragmenter implementation of the Pfizer fragmenation method as described here\n(doi: 10.1021/acs.jcim.9b00373)", "type": "object", "properties": { "type": { "title": "Type", "default": "PfizerFragmenter", "enum": [ "PfizerFragmenter" ], "type": "string" }, "target_torsion_smarts": { "title": "Target Torsion Smarts", "description": "The list of SMARTS patterns used to identify central target bonds to fragment around. By default this is any single non-termial bond.", "type": "array", "items": { "type": "string" } } } }
- Config
allow_mutation: bool = True
validate_assignment: bool = True
- Fields
type (Literal['PfizerFragmenter'])
- Validators
check_environments
»target_torsion_smarts